Multicenter bonding effects in oxygen vacancy in the bulk an don the surface of MgO
Ivan A. Popov, Elisa Jimenez-Izal, Anatassia N. Alexandrova and Alexander I. Boldyrev ABSTRACT: We have studied the electronic structure of F-centers in the bulk and on the (100) surface of the MgO crystal. Chemical bonding analysis was performed using t
Structure of frequency-interacting RNA helicase from neurospora crassa reveals high flexibility in a domain critical for circadian rhythm and RNA surveiillance
Morales Y., Olsen KJ, Bulcher JM, Johnson SJ ABSTRACT:The FRH (frequency-interacting RNA helicase) protein is the Neurospora crassa homolog of yeast Mtr4, an essential RNA helicase that plays a central role in RNA metabolism as an activator of the nucle
Antifungal amphiphilic kanamycins: new life for an old drug
Yagya Prasad Subedi, Madher N. Alfinee, Jon Y. Takemoto and Cheng-Wei Tom Chang Classical aminoglycoside antibiotics are obsolete or hampered by the emergence of drug resistant bacteria. Recent discoveries of antifungal amphiphilic kanamycins offer new
Electrocatalytic CO2 reduction catalyzed by nitrogenase MoFe and FeFe proteins
Bo Hu, Derek F. Harris, Dennis R. Dean, T. Leo Liu, Zhi-Yong Yang, Lance C. Seefeldt: Nitrogenases catalyze biological dinitrogen (N2) reduction to ammonia (NH3), and also reduce a number of non-physiological substrates, including carbon dioxide (CO2) to
MxiN differentially regulates monomeric and oligomeric species of the Shigella type three secretion system ATPase Spa47
Heather B. Case and Nicholas E. Dickenson: Shigella rely entirely on the action of a single type three secretion system (T3SS) to support cellular invasion of colonic epithelial cells and to circumvent host immune responses. The ATPase Spa47 resides at th...
Thermodynamic measures of binding strength in pnicogen, chalcogen, halogen, and hydrogen bonds
Jared B. Moss, Upendra Adhikari, and Steve Scheiner: Thermodynamic quantities ΔEelec, ΔH, and ΔG are computed by various different levels of ab initio quantum theory. The values obtained are searched for any reversals in order of stability between differe...
Excitonic and confinement effects of 2D layered (C10H21NH3) 2PbBr4 single crystals
Huatao Yin, Lei Jin, Yuqin Qian, Xia Li, Yuhao Wu, Michael S. Bowen, Deirdre Kaan, Chao He, Derek I Wozniak, Bolei Xu, Asa J Lewis, Weiwei Shen, Ke Chen, Graham E Dobereiner, Yan Zhao, Bradford B Wayland, Yi Rao Recognition of unusual optoelectronic prop
Electrolyzer design for flexible decoupled water splitting and organic upgrading with electron reservoirs
Wei Li, Nan Jiang, Bo Hu, Xuan Liu, Fuzhan Song, Guanqun Han, Taylor J. Jordan, Tanner B. Hanson, T. Leo Liu, Yujie Sun: Conventional water-splitting electrolysis drives the H2 and O2 evolution reactions (HER and OER, respectively) simultaneously with lar...
Two electron utilization of methyl viologen anolyte in nonaqueous organic redox flow battery
Methyl viologen (MV) as a bench-mark anolyte material has been frequently applied in aqueous organic redox flow batteries (AORFBs) towards large-scale renewable energy storage. However, only the first reduction of MV was utilized in aqueous electrolytes b...
A sulfonate-functionalized viologen enabling neutral cation exchange, aqueous organic redox flow batteries toward renewable energy storage
Camden DeBruler, Bo Hu, Jared Moss, Jian Luo, and T. Leo Liu: Redox flow batteries using synthetically tunable and resource abundant organic molecules have gained increasing attention for large-scale energy storage. Herein we report a sulfonate-functional...
One-step synthesis of carbohydrate esters as antibacterial and antifungal agents
Madher N. AlFindee, Qian Zhang, Yagya Prasad Subedi, Jaya P. Shrestha, Yukie Kawasaki, Michelle Grilley, Jon Y. Takemoto, Cheng-Wei Tom Chang: Carbohydrate esters are biodegradable, and the degraded adducts are naturally occurring carbohydrates and fatty
Mechanism of N2 reduction catalyzed by Fe-nitrogenase involves reductive elimination of H2
Derek F. Harris, Dmitriy A. Lukoyanov, Sudipta Shaw, Phil Compton, Monika Tokmina-Lukaszewska, Brian Bothner, Neil Kelleher, Dennis R. Dean, Brian M. Hoffman, and Lance C. Seefeldt: Of the three forms of nitrogenase (Mo-nitrogenase, V-nitrogenase, and Fe-...
Phe71 in type III trypanosoomal protein rrginine methyltransferase 7 (TbPRMT7) restricts to monomethylation
Tamar B. Caceres, Abhishek Thakur, Owen M Price, Nicole Ippolito, Jun Li, Jun Qu, Orlando Acevedo and Joan Hevel ABSTRACT: Protein arginine methyltransferase 7 (PRMT7) is unique within the PRMT family as it is the only isoform known to exclusively make m
Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between r-hole and p-hole complexes†
Wiktor Zierkiewicz, Mariusz Michalczyka and Steve Scheiner: The interaction between KrOF2 or XeOF2 and the 1,2, 1,3, and 1,4 diazines is characterized chiefly by a Kr/XeN aerogen bond, as deduced from ab initio calculations. The most stable dimers take ad...
A π-conjugation extended viologen as a two-electron storage anolyte for total organic aqueous redox flow batteries
Extending the conjugation of viologen by a planar thiazolo[5,4-d]thiazole (TTz) framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen, 4,4′-(thiazolo[5,4-d]thiazole-2,5...
Designer two-electron storage viologen anolyte materials for neutral aqueous organic redox flow batteries
Aqueous organic redox flow batteries (AORFBs) are highly attractive for large-scale energy storage because redox-active organic molecules are synthetically tunable, sustainable, and potentially low cost. Here, we show that rational molecular engineering y...
An H2S-sensing/CO-releasing flavonol that operates via logic gates
Tatiana Soboleva, Abby D. Benninghoff, and Lisa M. Berreau: Signaling molecules, including H2S and CO, are involved in a complex interplay within cells to maintain cellular homeostasis. In order to investigate the intracellular interplay of different gaso...
Suppression of wheat Fusarium head blight by novel amphiphilic aminoglycoside fungicide K20
Jon Y. Takemoto, Stephen N. Wegulo, Gary Y. Yuen, Julie A. Stevens, Charlene C. Jochum, Cheng-Wei T. Chang, Yukie Kawasaki, Gene W. Miller: K20 is a novel amphiphilic aminoglycoside capable of inhibiting many fungal species. K20's capabilities to inhibit
Dirac cones in two-dimensional borane
Miguel Martinez-Canales, Timur R. Galeev, Alexander I. Boldyrev, and Chris J. Pickard: We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional
Deoxycholate-enhanced shigella virulence Is regulated by a rare π-Helix in the type three secretion system tip protein IpaD
Abram R. Bernard, T. Carson Jessop, Prashant Kumar, and Nicholas E. Dickenson: Type three secretion systems (T3SS) are specialized nanomachines that support infection by injecting bacterial proteins directly into host cells. The Shigella T3SS has uniquely...
Conformational dynamics of DNA binding and Cas3 recruitment by the CRISPR RNA-guided cascade complex
Paul B. G. van Erp, Angela Patterson, Ravi Kant, Luke Berry, Sarah M. Golden, Brittney L. Forsman, Joshua Carter, Ryan N. Jackson, Brian Bothner, and Blake Wiedenheft: Bacteria and archaea rely on CRISPR (clustered regularly interspaced short palindromic
Understanding and Predicting the Fate of Semivolatile Organic Pesticides in a Glacier-Fed Lake Using a Multimedia Chemical Fate Model
Xiaolin Wu, Cleo L. Davie-Martin, Christine Steinlin, Kimberly J. Hageman, Nicolas J. Cullen, and Christian Bogdal: Melting glaciers release previously ice-entrapped chemicals to the surrounding environment. As glacier melting accelerates under future cli...
A bipyridine-ligated zinc(II) complex with bridging flavonolate ligation: synthesis, characterization, and visible-light-induced CO release reactivity
Shayne Sorenson, Marina Popova, Atta M. Arifb and Lisa M. Berreau: Metal–flavonolate compounds are of significant current interest as synthetic models for quercetinase enzymes and as bioactive compounds of importance to human health. Zinc–3-hydroxyfla
Universal interrelation between measures of particle and polymer size
F. Vargas-Lara, M.L. Mansfield, J.F. Douglas: This paper explores interrelationships between the intrinsic viscosity, the hydrodynamic (or Stokes) radius, and the radius of gyration of polymers and particles.
Transition states and control of substrate preference in the promiscuous phosphatase PP1
Yuan Chu, Nicholas H. Williams, and Alvan C. Hengge
Effects of molecular structure and solvent polarity on adsorption of carboxylic anchoring dyes onto TiO2 particles in aprotic solvents
Hui Fang, Bolei Xu, Xia Li, Danielle L. Kuhn, Zander Zachary, Guocai Tian, Victoria Chen, Rosa Chu∥, Brendan G. DeLacy, Yi Rao , and Hai-Lung Dai: Interactions of molecules with the surface of TiO2 particles are of fundamental and technological importance...
Conformational regulation of CRISPR-associated nucleases
Jackson, R., van Erp, P.B, Sternberg, S.H, Wiedenheft, B.: Adaptive immune systems in bacteria and archaea rely on small CRISPR-derived RNAs (crRNAs) to guide specialized nucleases to foreign nucleic acids. The activation of these nucleases is controlled
Detection and quantification of gas-phase oxidized mercury compounds by GC/MS
Jones C.P., Lyman S.N., Jaffe D.A., Allen T., O’Neil T.L.: Most mercury pollution is emitted to the atmosphere, and the location and bioavailability of deposited mercury largely depends on poorly understood atmospheric chemical reactions that convert elem...
Quantification of low molecular weight n-alkanes in lake sediment cores for paleoclimate studies
Aebig, C.H.F., Curtin, L., Hageman, K.J., Moy, C.M., Beltran, C.: Organic biomarkers, such as n-alkanes, can be used as proxies in a range of paleoclimate and paleoenvironmental investigations. n-Alkanes accumulate in lacustrine sediments and can therefor...
A stable compound of helium and sodium at high pressure
Xiao Dong, Artem R. Oganov, Alexander F. Goncharov, Elissaios Stavrou, Sergey Lobanov, Gabriele Saleh, Guang-Rui Qian, Qiang Zhu, Carlo Gatti, Volker L. Deringer, Richard Dronskowski, Xiang-Feng Zhou, Vitali B. Prakapenka, Zuzana Konôpková, Ivan A. Popov,...
Thermal and elastic characterization of glassy carbon thin films by photoacoustic measurements
D.D. Markushev, J. Ordonez-Miranda, M.D. Rabasovi´c, M. Chirtoc, D.M. Todorovi´c, S.E. Bialkowski, D. Korte, and M. Franko: A portable photoacoustic device is designed and applied to measure thermal diffusivity and linear thermal expansion coefficient of
External stimuli responsive 2D charge transfer polymers
Zhuolei Zhang, Beibei Xu, Bolei Xu, Lei Jin, Hai-Lung Dai, Yi Rao, Shenqiang Ren: 2D conjugated charge-transfer polymers hold the fundamental importance of both atomically defined molecular structures and unique spatial confinement for distinctive and exo...